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releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='../../../aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='../../../pseudo',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "sc4_prim/frame_001_amp0.010",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_001_amp0.010",
+  "tier": "sc4_prim"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'sc4p001'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_001_amp0.010/scf.in

@@ -0,0 +1,166 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'sc4p001'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 128
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 336
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+      0.000000000000      7.134000000000      7.134000000000
+      7.134000000000      0.000000000000      7.134000000000
+      7.134000000000      7.134000000000      0.000000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.001129196975     -0.001629771530     -0.000695807760
+  C       0.062389305360      0.062348830038      0.062307673950
+  C      -0.002561537195      0.001731496998      0.250221289946
+  C       0.064269561466      0.062830505045      0.310352130756
+  C      -0.001412243526      0.000770611883      0.500776236383
+  C       0.063834050332      0.061800755397      0.562400747390
+  C      -0.001211230255      0.001454139205      0.749950304851
+  C       0.063691029733      0.063611817982      0.810898397285
+  C       0.000019373951      0.248613529774     -0.001477284946
+  C       0.062654321624      0.314100251449      0.061648452283
+  C      -0.000061681347      0.249904077829      0.250481871004
+  C       0.061236909857      0.314484949117      0.311533783764
+  C       0.001983975091      0.251695916316      0.499848376943
+  C       0.062551310278      0.313012180351      0.562333090074
+  C       0.000124313509      0.251378247353      0.749600641404
+  C       0.062348321013      0.313064955213      0.814139640659
+  C       0.000863029172      0.499336658192      0.000102120601
+  C       0.062193312624      0.562661718492      0.063669534356
+  C       0.001227374447      0.499977468010      0.249065036677
+  C       0.064150118294      0.562951471846      0.311158854690
+  C      -0.003050224328      0.498088248891      0.501516173992
+  C       0.064598094176      0.560956539750      0.561630128595
+  C       0.002287806353      0.499703186656      0.748109632112
+  C       0.061621092627      0.563185978189      0.811718409581
+  C      -0.000147985743      0.751132534021     -0.001880572482
+  C       0.062780450204      0.813106559410      0.061829838867
+  C      -0.000237745567      0.750955099316      0.249576050386
+  C       0.060350622879      0.815896439630      0.313678463109
+  C      -0.001045364706      0.750498313302      0.500199380226
+  C       0.062960471562      0.812113345765      0.560826070449
+  C      -0.001291303236      0.750219289336      0.748643237748
+  C       0.061582648526      0.813650535984      0.812148345974
+  C       0.249694060664      0.001213496177     -0.000148303376
+  C       0.312103712033      0.063892229438      0.061975776996
+  C       0.249289804200      0.001268525006      0.248510185446
+  C       0.314358369211      0.062149686808      0.311535101477
+  C       0.252205738348     -0.001904023978      0.500396072035
+  C       0.312134596102      0.062912269216      0.562059408079
+  C       0.249255869383     -0.000334521106      0.749642420874
+  C       0.313747187982      0.063064230928      0.812721268242
+  C       0.249422024425      0.248206851492      0.000802677468
+  C       0.312390822068      0.314879219669      0.061984419154
+  C       0.250211092296      0.249994076478      0.249011256651
+  C       0.311071038382      0.311838069889      0.312346385430
+  C       0.252170181269      0.247062848089      0.501985062397
+  C       0.313581966336      0.312994275489      0.562730756408
+  C       0.246971279154      0.250012737192      0.752700705816
+  C       0.313849147733      0.312851335167      0.812283138089
+  C       0.248946304168      0.499466201398      0.002309474192
+  C       0.312319404254      0.563644004110      0.061517300042
+  C       0.249463185887      0.500441421837      0.249229484449
+  C       0.312360401882      0.561998529022      0.312882072645
+  C       0.250360544366      0.500808667007      0.500740731680
+  C       0.312340779242      0.561828110261      0.563454648705
+  C       0.249166905765      0.501141990647      0.749496166851
+  C       0.312198203869      0.562522694689      0.811749664869
+  C       0.250254276448      0.749336446295      0.000793970310
+  C       0.310803660815      0.810520268955      0.062670289072
+  C       0.250687230819      0.749020426084      0.250453331738
+  C       0.311240297118      0.813147823542      0.313488422456
+  C       0.252219869784      0.748465677853      0.499569205267
+  C       0.311117530449      0.811684746677      0.562567954454
+  C       0.249497456486      0.751705786354      0.748740346698
+  C       0.313279796901      0.812633201964      0.811203268801
+  C       0.498971491509      0.001385251789     -0.000015568175
+  C       0.561754885534      0.062391690364      0.062242029037
+  C       0.501074035937     -0.000775694416      0.248348028293
+  C       0.559812286563      0.064031619168      0.313476508383
+  C       0.499868060611     -0.000538544140      0.499267560365
+  C       0.563773139217      0.061516433110      0.560178575304
+  C       0.500919489806     -0.002171021629      0.749497591097
+  C       0.562467066617      0.064113994908      0.811091085552
+  C       0.499023620456      0.250173000231     -0.001196068319
+  C       0.562500535749      0.314076046730      0.061224209383
+  C       0.499661241243      0.250138462680      0.250972581787
+  C       0.562107916009      0.310387286397      0.313065583201
+  C       0.499250821662      0.251194518248      0.501423293752
+  C       0.562546378918      0.312318858755      0.563000144121
+  C       0.500027420282      0.251925547353      0.748356183439
+  C       0.564173981674      0.312724471838      0.811070232822
+  C       0.498202891552      0.501243627552     -0.000489468069
+  C       0.563282411533      0.562186663722      0.062087800452
+  C       0.499283035919      0.498538700834      0.252524566311
+  C       0.561047167216      0.563405987631      0.312268144486
+  C       0.499090921549      0.497558461248      0.502088115122
+  C       0.562893653501      0.563251903691      0.563418506494
+  C       0.499379542843      0.500028318469      0.751562806519
+  C       0.561958403600      0.563009358034      0.811929227303
+  C       0.498883571427      0.748685534736      0.001810990287
+  C       0.562954351616      0.813111971580      0.061852155744
+  C       0.501025272261      0.748117359753      0.251096302588
+  C       0.561353976549      0.813566036304      0.313147069256
+  C       0.499148182448      0.748317345517      0.501397484610
+  C       0.562652068881      0.812818121420      0.562765198309
+  C       0.497452229811      0.751975634356      0.751298393568
+  C       0.561815964639      0.813383908065      0.812635842172
+  C       0.749644161267      0.000253902403      0.000194716970
+  C       0.809937376868      0.062794789690      0.064271731757
+  C       0.747858445514     -0.000144131605      0.249984690683
+  C       0.812154921633      0.065701319161      0.311685554151
+  C       0.750332314738     -0.000027350242      0.501222822878
+  C       0.812166042158      0.062092377522      0.563179577411
+  C       0.749281250802      0.002486391187      0.748853014694
+  C       0.813092261318      0.063176744407      0.809077189751
+  C       0.750026813597      0.249271445600     -0.000121618789
+  C       0.812194545325      0.313147906691      0.061784278427
+  C       0.749447129969      0.250498353868      0.251035369508
+  C       0.813631536311      0.310796731175      0.313672424699
+  C       0.750494932609      0.249970386525      0.500262466553
+  C       0.814708678090      0.310985563960      0.562639525295
+  C       0.750647717368      0.250951436014      0.748266358065
+  C       0.813953772325      0.310749715021      0.812236270630
+  C       0.749197811910      0.498747044876      0.001797194167
+  C       0.812160780412      0.561369672665      0.061958668348
+  C       0.749916364339      0.501492529279      0.250092449207
+  C       0.812959572789      0.561544871540      0.311816304727
+  C       0.749458538267      0.500215824961      0.501181974669
+  C       0.812051209650      0.563287034543      0.562516437777
+  C       0.751033605190      0.499272452009      0.750250542914
+  C       0.813649746317      0.563791716863      0.811495808425
+  C       0.748873058790      0.750553368472     -0.000258207505
+  C       0.812238317363      0.811857058580      0.060573784405
+  C       0.749525728845      0.750315749978      0.248771073560
+  C       0.811976843442      0.812032296532      0.312276065890
+  C       0.749832031082      0.752145008760      0.499821106732
+  C       0.815159241058      0.811859232698      0.559973132780
+  C       0.750213072302      0.750257486122      0.748434219152
+  C       0.812599253215      0.812515519124      0.811937528704
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='../../../aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='../../../pseudo',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "sc4_prim/frame_002_amp0.010",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_002_amp0.010",
+  "tier": "sc4_prim"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'sc4p002'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_002_amp0.010/scf.in

@@ -0,0 +1,166 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'sc4p002'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 128
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 336
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+      0.000000000000      7.134000000000      7.134000000000
+      7.134000000000      0.000000000000      7.134000000000
+      7.134000000000      7.134000000000      0.000000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.000241617083      0.001118623792     -0.001483275347
+  C       0.061644745523      0.061575501337      0.063590362202
+  C      -0.000505078549      0.000448490753      0.250176180651
+  C       0.062443961926      0.062765646123      0.312867388012
+  C      -0.000581284563      0.002486071481      0.498481774862
+  C       0.061234505608      0.062503120082      0.564171443605
+  C       0.000241196188     -0.000959827826      0.750011082964
+  C       0.064662440745      0.062987353447      0.812215648565
+  C       0.000686348381      0.249654187339     -0.000931265684
+  C       0.061506497034      0.314420912071      0.061693324358
+  C       0.002034422792      0.248294443668      0.252462991245
+  C       0.061123591548      0.313264909731      0.314218740312
+  C       0.001657344234      0.249554630177      0.500946552406
+  C       0.063516167211      0.313066644087      0.561376681086
+  C      -0.000912802161      0.250072904290      0.751140955730
+  C       0.063273075744      0.312744871466      0.813144829676
+  C      -0.000741128428      0.499811432477     -0.001405092003
+  C       0.061212752011      0.561488568500      0.063697057766
+  C      -0.000804832437      0.500586228100      0.248890734172
+  C       0.062681883005      0.562623885109      0.310840552349
+  C      -0.001953830363      0.501132672969      0.500298410779
+  C       0.062339212391      0.563023825428      0.561613518116
+  C      -0.000378415408      0.500379848061      0.748962004710
+  C       0.063053410974      0.561585173283      0.813361301327
+  C       0.000933753004      0.749441510349      0.000511037410
+  C       0.063333011389      0.810703310061      0.062786875597
+  C       0.002816567057      0.748429014047      0.250440946085
+  C       0.061896242466      0.812672585468      0.310247158659
+  C      -0.000233935751      0.751433520033      0.498500171353
+  C       0.062516796391      0.811560903102      0.563192937134
+  C      -0.000131641104      0.748830352958      0.749299706207
+  C       0.062094438160      0.811885027492      0.813410264143
+  C       0.249116304899      0.000743973323      0.001224316340
+  C       0.313613490683      0.065834491407      0.060606131959
+  C       0.251012190109     -0.001110506414      0.249917837908
+  C       0.312816446622      0.062908069150      0.311975492055
+  C       0.249949428184      0.000567995189      0.501546574054
+  C       0.316672792541      0.061762408071      0.562193100906
+  C       0.248955573100      0.001347723136      0.750032930828
+  C       0.312639176271      0.062386205906      0.812187311003
+  C       0.249898040857      0.250748537259     -0.000685771021
+  C       0.313369394826      0.311031445427      0.062452182975
+  C       0.251617228560      0.249344914879      0.249518228634
+  C       0.313523277193      0.310241776857      0.312446789268
+  C       0.251412160615      0.248269645206      0.499552447722
+  C       0.312710868237      0.310856864495      0.563148355614
+  C       0.248562768378      0.249949888343      0.751829174062
+  C       0.313758918972      0.312890074138      0.811806841383
+  C       0.250404583459      0.499678884960      0.000751792268
+  C       0.312860810607      0.564094840608      0.060264521504
+  C       0.251742976024      0.499172015393      0.250364319977
+  C       0.312186976150      0.563120125662      0.310660376082
+  C       0.250085566863      0.500164765054      0.501360475222
+  C       0.312190641959      0.559088920462      0.565943108050
+  C       0.250634063291      0.499368486721      0.750307312625
+  C       0.311343783918      0.563093202289      0.813402012018
+  C       0.250116239147      0.747850231397     -0.000001175307
+  C       0.315704329770      0.811375679347      0.060735057027
+  C       0.252119174142      0.749552765321      0.249493065858
+  C       0.313518902019      0.810848144304      0.312538159199
+  C       0.250751438001      0.751153968791      0.500756778763
+  C       0.313522142102      0.810518443622      0.563011032557
+  C       0.249881877510      0.751759073175      0.748880311500
+  C       0.311763994383      0.813558584697      0.813059079759
+  C       0.500957777516     -0.001844481534      0.002178116721
+  C       0.563381580693      0.061203864922      0.060965632265
+  C       0.502053008690     -0.002059784130      0.249597387255
+  C       0.561086284252      0.063652170764      0.312263611693
+  C       0.499784368385     -0.002837274147      0.502447698636
+  C       0.562076665193      0.061586726095      0.562679908711
+  C       0.498612796386      0.000323182424      0.750438664375
+  C       0.561572063161      0.063593448937      0.811747028448
+  C       0.499623615064      0.250830454071     -0.000353373717
+  C       0.561731191608      0.311824342981      0.062831834121
+  C       0.502036788148      0.249702000725      0.250177948935
+  C       0.562607982648      0.314737700148      0.309555256916
+  C       0.499021650803      0.249426614950      0.500411896677
+  C       0.564322527917      0.311029859416      0.562332017888
+  C       0.499145130577      0.251985015276      0.751269128426
+  C       0.563544935639      0.311476812528      0.812108523748
+  C       0.500358698776      0.500974700502      0.000249080792
+  C       0.563970751546      0.564927103509      0.061293961464
+  C       0.500300010988      0.500760780610      0.249331699725
+  C       0.560809823117      0.563793455785      0.313264912715
+  C       0.501067600877      0.497301227924      0.499293970848
+  C       0.562811021401      0.562766732330      0.561567561441
+  C       0.499578667887      0.499433898949      0.750621354083
+  C       0.563493905080      0.562923205198      0.810970500959
+  C       0.500939534787      0.750133232657     -0.000965170832
+  C       0.562744472204      0.810582594494      0.064296204408
+  C       0.501028244417      0.749610879482      0.249546369149
+  C       0.562871262439      0.810761963737      0.312412189114
+  C       0.501036286162      0.748637986740      0.498754139216
+  C       0.563478651992      0.810183751748      0.562699120173
+  C       0.499561332696      0.751849783815      0.750273817642
+  C       0.564420488686      0.811733862873      0.810870969958
+  C       0.749318214531     -0.000285049199      0.001675404317
+  C       0.812023174823      0.060799284021      0.061947046224
+  C       0.748864311362      0.001604715033      0.247957308323
+  C       0.814113490528      0.062178241518      0.310732354575
+  C       0.751014607709      0.000320048171      0.498713003046
+  C       0.813975311984      0.063163647341      0.564208523733
+  C       0.750110543854      0.000598854102      0.748749427051
+  C       0.814432026359      0.060528476011      0.813696679645
+  C       0.750021514141      0.250472414709      0.000639707892
+  C       0.812049428017      0.314128312398      0.063209255077
+  C       0.749271856607      0.251128736124      0.251693986948
+  C       0.811837978298      0.313738769675      0.312781913441
+  C       0.750972120926      0.251213649210      0.498418248250
+  C       0.813033314996      0.311707213127      0.562541557612
+  C       0.751126370979      0.249937415265      0.751191726837
+  C       0.813612219210      0.311235783785      0.812830760432
+  C       0.749535008980      0.500325897844      0.001293042805
+  C       0.813356849306      0.563315750456      0.062070129976
+  C       0.749135908962      0.498907768783      0.252324323008
+  C       0.812747107338      0.561513701558      0.311942930337
+  C       0.748578883345      0.497284816932      0.502910713813
+  C       0.812603192373      0.561350428167      0.563951395128
+  C       0.749602333820      0.500202392365      0.750614695629
+  C       0.812812306738      0.563426872709      0.812014031546
+  C       0.749221184890      0.752031131360      0.000587620973
+  C       0.812716164706      0.812677901355      0.061295176710
+  C       0.750378782780      0.748089178290      0.251832228591
+  C       0.811982543919      0.812386195584      0.314206744393
+  C       0.749301332392      0.750842666980      0.499356649565
+  C       0.810558808509      0.812338492638      0.563425415563
+  C       0.748841666442      0.750402895244      0.751311767252
+  C       0.812309742661      0.811023564954      0.813885258946
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='../../../aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='../../../pseudo',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "sc4_prim/frame_003_amp0.010",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_003_amp0.010",
+  "tier": "sc4_prim"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'sc4p003'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_003_amp0.010/scf.in

@@ -0,0 +1,166 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'sc4p003'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 128
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 336
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+      0.000000000000      7.134000000000      7.134000000000
+      7.134000000000      0.000000000000      7.134000000000
+      7.134000000000      7.134000000000      0.000000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C      -0.001211522887     -0.000410976627      0.001275326706
+  C       0.063440638928      0.060517702455      0.062836267017
+  C      -0.000417975212     -0.001566008648      0.251715414374
+  C       0.062854200992      0.062530574562      0.312185340374
+  C      -0.001876889383      0.000339180483      0.501212331341
+  C       0.061041383496      0.062181401609      0.562327922365
+  C       0.000305818731      0.000550474672      0.748505040994
+  C       0.061899844676      0.062600651651      0.812626544217
+  C       0.000401012361      0.248669799423      0.001311608903
+  C       0.060924042475      0.313180765844      0.061709704019
+  C      -0.001297963282      0.250584048041      0.251262863636
+  C       0.061034724454      0.314283446277      0.309831396621
+  C       0.001581340085      0.249920533844      0.498639034803
+  C       0.064118713064      0.314042712985      0.561792584356
+  C       0.000037840033      0.247933515087      0.751741689219
+  C       0.062651223413      0.311992360453      0.812491050973
+  C      -0.001300147583      0.497050235511      0.001510902414
+  C       0.061076101561      0.565706756373      0.061939221997
+  C       0.000162783238      0.498668487339      0.250207666874
+  C       0.063176022063      0.563287592365      0.309862267792
+  C      -0.001404266744      0.500427040519      0.500202717218
+  C       0.063724152468      0.562364571812      0.562137791022
+  C       0.000202257962      0.499891945605      0.750729277725
+  C       0.061199965178      0.563842358151      0.812998570948
+  C       0.001372499011      0.749129573868     -0.000364103373
+  C       0.060450487153      0.813399542940      0.063749391699
+  C      -0.001387406048      0.748483327106      0.249725340719
+  C       0.063326648285      0.812259055553      0.312732106806
+  C      -0.000835758574      0.748401097659      0.501088924114
+  C       0.064216188879      0.812188415212      0.562713677289
+  C      -0.000601546532      0.751216046044      0.749083643414
+  C       0.060076545245      0.814496427108      0.814047752152
+  C       0.249042386973     -0.000121600033     -0.000195150812
+  C       0.311109090082      0.063187706978      0.063149607757
+  C       0.250191203529      0.001510696156      0.249345211308
+  C       0.313762004135      0.061650900642      0.311487453759
+  C       0.250097275478     -0.000440096026      0.500601442485
+  C       0.311828107905      0.064211162693      0.562162865993
+  C       0.250096893023      0.000229267652      0.749797607223
+  C       0.313092208095      0.062084680714      0.812950164460
+  C       0.249086192613      0.249526623099      0.001942525619
+  C       0.313013440220      0.312694253051      0.059833556577
+  C       0.249655051337      0.250116100327      0.250742424700
+  C       0.314630812561      0.311630710917      0.310984603892
+  C       0.249662362822      0.250219901432      0.499659597853
+  C       0.314045550397      0.313966824895      0.561481576378
+  C       0.248419450246      0.249180227101      0.752003814665
+  C       0.314720137080      0.313678060336      0.810936704519
+  C       0.248072331753      0.499101862439      0.001900463340
+  C       0.311722722237      0.562124436311      0.064646887732
+  C       0.249357775785      0.497665873338      0.251926487590
+  C       0.313115535682      0.562419476355      0.310863821597
+  C       0.249847573296      0.499828568386      0.499386035557
+  C       0.313207219794      0.561718424513      0.563348214112
+  C       0.251331179528      0.499513323538      0.750521903024
+  C       0.313315618432      0.562160414746      0.811663533227
+  C       0.250546718113      0.752112974183     -0.000769745038
+  C       0.311021370062      0.810957016673      0.063008032789
+  C       0.252227018025      0.749893675390      0.247421940628
+  C       0.312736565637      0.812925090538      0.312350650009
+  C       0.249714893763      0.750127494785      0.500989516269
+  C       0.311905426386      0.813876635931      0.562810562665
+  C       0.249527193695      0.748629687135      0.751109047354
+  C       0.313939584736      0.810681361719      0.813610925454
+  C       0.499244075649     -0.002052264102      0.000766663603
+  C       0.563468159504      0.062457395731      0.061947499714
+  C       0.498391951508      0.000096831200      0.251664993230
+  C       0.563857636071      0.061403072315      0.313982830955
+  C       0.500380152050      0.000105609210      0.499346103131
+  C       0.561448785774      0.064904963612      0.561815825753
+  C       0.498420537343     -0.001015525959      0.750944259566
+  C       0.562007496140      0.061184139408      0.813501647605
+  C       0.500266057015      0.250335274036     -0.000263572070
+  C       0.561451176926      0.313170004935      0.061520472449
+  C       0.501144346302      0.247066650771      0.251162805604
+  C       0.562179695569      0.313263947744      0.311783214654
+  C       0.497966056189      0.251089963970      0.501534883900
+  C       0.561406019873      0.312377221985      0.562054300312
+  C       0.499723446722      0.250177625273      0.749128083604
+  C       0.561833103978      0.312810290283      0.811556940961
+  C       0.498869237046      0.500526780250      0.000313831659
+  C       0.563791988586      0.562253170188      0.061796360553
+  C       0.500607881298      0.499694819350      0.248287497247
+  C       0.562386462413      0.561967867984      0.315377990347
+  C       0.500602313576      0.499597040469      0.500494545675
+  C       0.561603834180      0.562276223090      0.562495218766
+  C       0.498530869622      0.502000415394      0.750856484896
+  C       0.564592247838      0.564427505206      0.810884967330
+  C       0.499349329457      0.750589155024     -0.001482845326
+  C       0.562445073175      0.810529205798      0.065667464470
+  C       0.498509515760      0.751238343247      0.250351835999
+  C       0.561355448071      0.811800938875      0.313318178504
+  C       0.501018293446      0.750087223289      0.498052537876
+  C       0.564531642586      0.809663772240      0.564260890086
+  C       0.499512001252      0.748957874455      0.753102824236
+  C       0.563141937423      0.813337028833      0.813207095462
+  C       0.751096885016     -0.001523972083      0.001585491775
+  C       0.810565036694      0.064264451632      0.063993053478
+  C       0.751485369975     -0.002189907454      0.248807550314
+  C       0.813327467155      0.060877152759      0.313670024462
+  C       0.749982594354      0.000195472488      0.500423544058
+  C       0.812128043519      0.062442219283      0.563055327908
+  C       0.748864297122      0.000651629701      0.750847088826
+  C       0.812436498247      0.063466368016      0.810953471474
+  C       0.749987023113      0.248853552277     -0.000372826343
+  C       0.813443427697      0.309734989193      0.064097800760
+  C       0.749268142105      0.248567083478      0.250916258226
+  C       0.813984731353      0.311232543043      0.310845565424
+  C       0.748672838461      0.251605326555      0.500885672757
+  C       0.811447816223      0.311983570932      0.563479669363
+  C       0.750615809946      0.249388816403      0.749351757872
+  C       0.813482848670      0.311581593223      0.811345278704
+  C       0.750955908080      0.501053621619     -0.000239674960
+  C       0.812442251613      0.563702320926      0.062351859055
+  C       0.750608500383      0.499571291108      0.249555486194
+  C       0.811554126121      0.563058146218      0.314413863408
+  C       0.749411944767      0.501591040988      0.500506184083
+  C       0.812756495786      0.561155627650      0.563353342363
+  C       0.751875642852      0.497951852386      0.748984764998
+  C       0.812248613598      0.562147318728      0.811362399526
+  C       0.752290753970      0.748313781224      0.000195734253
+  C       0.812028927310      0.811039273674      0.061577973939
+  C       0.749819223752      0.752005962065      0.248516458359
+  C       0.811735765581      0.811756548567      0.312710299437
+  C       0.749038481368      0.752383930562      0.499100963884
+  C       0.813638456109      0.811646216977      0.564941937577
+  C       0.748843754427      0.750591418406      0.751268175163
+  C       0.815640542837      0.813110427230      0.812078208265
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='../../../aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='../../../pseudo',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "sc4_prim/frame_004_amp0.010",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_004_amp0.010",
+  "tier": "sc4_prim"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'sc4p004'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_004_amp0.010/scf.in

@@ -0,0 +1,166 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'sc4p004'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 128
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 336
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+      0.000000000000      7.134000000000      7.134000000000
+      7.134000000000      0.000000000000      7.134000000000
+      7.134000000000      7.134000000000      0.000000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C      -0.000143384717      0.000376772048     -0.000976311917
+  C       0.061685654278      0.063261346138      0.063374160226
+  C       0.001790789964     -0.001626454223      0.249770202052
+  C       0.059656457646      0.064106238731      0.313469254029
+  C       0.000979543763      0.000428985878      0.497774511518
+  C       0.062746733266      0.061180292656      0.561335662813
+  C      -0.000901824911     -0.000161435591      0.750435232504
+  C       0.061738478682      0.060601925008      0.813651777426
+  C      -0.000218634932      0.248624696472     -0.000523417406
+  C       0.063492136207      0.313620191504      0.062558173873
+  C       0.000052443112      0.249924673627      0.249519415993
+  C       0.064403048617      0.310829437405      0.312948941459
+  C       0.001177759988      0.249543039669      0.499563943420
+  C       0.062137963363      0.311905052015      0.563006410872
+  C       0.000210974848      0.247381023222      0.751321758450
+  C       0.062105944791      0.315746704668      0.812948255934
+  C       0.000540945217      0.499571828691      0.000222615620
+  C       0.065187925390      0.558828501809      0.061982416998
+  C      -0.000437186569      0.499666177647      0.250621109815
+  C       0.063633875245      0.560045361250      0.313945559402
+  C       0.000585278512      0.498783168009      0.499263195086
+  C       0.061824867042      0.562544945200      0.562007478164
+  C       0.001554802242      0.499686658426      0.750586541393
+  C       0.059453998939      0.561468751771      0.816158709322
+  C       0.000101792319      0.751474224633     -0.000185193655
+  C       0.062337165927      0.811603395940      0.061040704831
+  C      -0.001360069738      0.750228622030      0.250732511841
+  C       0.063525856058      0.811449711167      0.312041986674
+  C      -0.000906358825      0.751143814074      0.500765470279
+  C       0.060546002758      0.813856585883      0.565429797206
+  C      -0.001837571846      0.752076791583      0.750241486504
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+  C       0.564272259968      0.809467983216      0.813718711619
+  C       0.753345648982     -0.002155947327     -0.000707049406
+  C       0.810194922480      0.064417658629      0.063839066781
+  C       0.748886807490     -0.000387399601      0.252247716518
+  C       0.814482784311      0.062099428970      0.312238225312
+  C       0.748045413485      0.001267182260      0.499280186358
+  C       0.814342466057      0.061645863078      0.562044476933
+  C       0.751315286861     -0.002698168792      0.751295210023
+  C       0.810708426873      0.063503666986      0.814048013762
+  C       0.749142736167      0.248171368353     -0.000474459124
+  C       0.812943995297      0.312368866490      0.062117490115
+  C       0.747649165950      0.250428355558      0.249834088443
+  C       0.812433557377      0.311804655701      0.313047270580
+  C       0.750827908449      0.250312946309      0.498807909291
+  C       0.812710751255      0.313045159902      0.562907956060
+  C       0.751041387691      0.248336072945      0.749238811039
+  C       0.812836234291      0.311918435965      0.813609617642
+  C       0.750419815193      0.501313944922     -0.002189891601
+  C       0.811234605050      0.564015321289      0.063623967692
+  C       0.750785752782      0.499019593267      0.251308780063
+  C       0.811296412034      0.563737430271      0.311771975838
+  C       0.749734916261      0.500340429092      0.499675490073
+  C       0.816208075977      0.561419335272      0.560734191827
+  C       0.749505798698      0.498419909088      0.749591681949
+  C       0.812046260873      0.561653402563      0.813397157045
+  C       0.748992218430      0.750964838585      0.001144320247
+  C       0.811354657647      0.811491062564      0.063907968533
+  C       0.748724997336      0.751138622591      0.248909076627
+  C       0.811550774801      0.810491327379      0.313854157434
+  C       0.750783598493      0.751155007586      0.500144466980
+  C       0.811733412966      0.812288811678      0.561382195851
+  C       0.748904537534      0.750127539661      0.751086570680
+  C       0.815029447714      0.811607927911      0.810198142273
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='../../../aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='../../../pseudo',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "sc4_prim/frame_005_amp0.010",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_005_amp0.010",
+  "tier": "sc4_prim"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'sc4p005'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_005_amp0.010/scf.in

@@ -0,0 +1,166 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'sc4p005'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 128
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 336
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+      0.000000000000      7.134000000000      7.134000000000
+      7.134000000000      0.000000000000      7.134000000000
+      7.134000000000      7.134000000000      0.000000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C      -0.001921674658      0.001489596930      0.000414983785
+  C       0.061815683348      0.064236471297      0.062286504572
+  C       0.000449226463      0.001444797677      0.248661645973
+  C       0.063954448466      0.062792809795      0.310540522018
+  C      -0.001009019352      0.001307917295      0.499583076316
+  C       0.061823479865      0.062976210923      0.562896777149
+  C       0.000240448052      0.000254535962      0.749776143228
+  C       0.062508668958      0.061750024661      0.814501274536
+  C      -0.000654332910      0.251412079690     -0.000170951837
+  C       0.061231702084      0.312614804508      0.062270324345
+  C       0.000371813124      0.249044075844      0.249363623850
+  C       0.062621590503      0.314618395742      0.311911579421
+  C       0.000039269808      0.248881460038      0.499723125299
+  C       0.061983417953      0.313349875722      0.563177308903
+  C      -0.001502647354      0.250868563504      0.749143694777
+  C       0.061444628906      0.313827875211      0.813100152819
+  C      -0.000581877940      0.502809267686     -0.000722869796
+  C       0.062556453911      0.563677286654      0.063267151643
+  C       0.000470704243      0.500048944950      0.250237756823
+  C       0.063487743137      0.561891152000      0.312634271890
+  C       0.001556823215      0.500084024687      0.499060392446
+  C       0.060842389882      0.561208039269      0.563960717159
+  C      -0.001218781533      0.499587295336      0.752106424196
+  C       0.062744561643      0.561967177413      0.811236467621
+  C      -0.000213291189      0.751290174861     -0.000902093672
+  C       0.063744825671      0.812034584304      0.062113917423
+  C      -0.000089099080      0.749974032242      0.251367057932
+  C       0.062475609483      0.813961969714      0.312030663493
+  C      -0.001689398700      0.750651502674      0.501408941478
+  C       0.062297300640      0.812061167353      0.561533436087
+  C       0.000025926742      0.749203289678      0.749060262613
+  C       0.062122221545      0.811914287401      0.812109063677
+  C       0.251696786175     -0.000141006450     -0.000312073726
+  C       0.314145878757      0.062850689953      0.062345385680
+  C       0.250901606625     -0.001919504607      0.250012499829
+  C       0.312726191995      0.061643994216      0.314406830277
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+  C       0.250568392989      0.249368716447     -0.000142180811
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+  C       0.250223258844      0.249181297065      0.248879382729
+  C       0.310614724872      0.313896681877      0.312286942398
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+  C       0.313603466733      0.310131836418      0.564057279470
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+  C       0.313407196286      0.562967373536      0.811256148732
+  C       0.250019965696      0.749009216480      0.001349763566
+  C       0.312723652025      0.812881618178      0.061462534753
+  C       0.248458352727      0.749944126324      0.249867606294
+  C       0.311939429320      0.815369869955      0.310650254183
+  C       0.250601380592      0.749217625404      0.500201657218
+  C       0.311579403851      0.814697226810      0.562413648993
+  C       0.250173104777      0.749965385136      0.750639723415
+  C       0.312583771459      0.813751285798      0.812752142700
+  C       0.501383502646     -0.000367861805     -0.001133261575
+  C       0.563730954036      0.062530553391      0.062446668240
+  C       0.502662614262     -0.000906690119      0.248724994759
+  C       0.561349001556      0.060937838466      0.314517920933
+  C       0.499786258418     -0.000108133232      0.502175520163
+  C       0.562474387804      0.061051056409      0.566135217985
+  C       0.498567534384     -0.000116347917      0.749854641044
+  C       0.562967193373      0.062516960156      0.813179008614
+  C       0.500787585283      0.251236508606     -0.001157595635
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+  C       0.560513936867      0.812316593303      0.064024796445
+  C       0.500381915416      0.749625170263      0.250756404848
+  C       0.562981392319      0.811133192820      0.312040294340
+  C       0.500944357865      0.751873997493      0.498364092484
+  C       0.562415495172      0.811485455431      0.562822584939
+  C       0.501330850672      0.748297386383      0.748741110673
+  C       0.561377902170      0.815174345907      0.813865886850
+  C       0.751029755945     -0.000506954384     -0.002161594195
+  C       0.814164558484      0.061366704545      0.062606347305
+  C       0.748257297438     -0.001115841400      0.251689310084
+  C       0.814860664906      0.060744700125      0.314748824472
+  C       0.750475344204     -0.000399729890      0.500678625427
+  C       0.811526080070      0.062492123197      0.562992546803
+  C       0.748795515888      0.002006093955      0.748402163649
+  C       0.811979387726      0.062683335022      0.812597745759
+  C       0.748989450827      0.250244838102      0.000533038172
+  C       0.815048418131      0.311469940204      0.060684050336
+  C       0.749509853041      0.250687647998      0.248665057655
+  C       0.812506106920      0.312414555492      0.312115599662
+  C       0.751116192875      0.249177348027      0.501691079627
+  C       0.812766985594      0.313815151365      0.562124993126
+  C       0.750074890609      0.250010066394      0.750726444048
+  C       0.811406957387      0.315499054204      0.812226910196
+  C       0.749105233475      0.498653562493      0.003006641343
+  C       0.812513327622      0.559085637743      0.065227301137
+  C       0.749619075574      0.503126668340      0.248273844506
+  C       0.811388407164      0.563493061616      0.310976894355
+  C       0.750462101508      0.501001408882      0.499398596898
+  C       0.812749217319      0.560416928156      0.563764430245
+  C       0.748030360042      0.499705419023      0.749645008091
+  C       0.813126151732      0.561231521949      0.812645106209
+  C       0.749368139305      0.750395005358     -0.000173548420
+  C       0.811175746676      0.811874953379      0.065250221555
+  C       0.749383673152      0.750656957629      0.248611592428
+  C       0.811704255764      0.810781352894      0.314096978816
+  C       0.749722356325      0.750773481395      0.499810513219
+  C       0.815085600010      0.811010687967      0.560653251478
+  C       0.751974680244      0.751283111596      0.748990233573
+  C       0.811944713694      0.814075107137      0.811600865760
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='../../../aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='../../../pseudo',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "sc4_prim/frame_006_amp0.010",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_006_amp0.010",
+  "tier": "sc4_prim"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'sc4p006'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_006_amp0.010/scf.in

@@ -0,0 +1,166 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'sc4p006'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 128
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 336
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+      0.000000000000      7.134000000000      7.134000000000
+      7.134000000000      0.000000000000      7.134000000000
+      7.134000000000      7.134000000000      0.000000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.000335756216      0.000933277889     -0.000864454155
+  C       0.061543996986      0.061941297934      0.063017198116
+  C       0.001253244970     -0.000532824764      0.248313714719
+  C       0.062176180530      0.062419365356      0.311082691574
+  C      -0.001215555472      0.001627747789      0.500159012546
+  C       0.062195580300      0.062789509596      0.562551026495
+  C       0.001024599035     -0.000882147081      0.749270193514
+  C       0.062493245663      0.062954618089      0.812320230947
+  C       0.001443493488      0.249543121379     -0.000886111069
+  C       0.064578053724      0.312276047391      0.060836565075
+  C       0.000921085268      0.251645999359      0.249722396708
+  C       0.064097034996      0.311618310288      0.314012572982
+  C      -0.000664990732      0.250094766368      0.500100681171
+  C       0.062562126001      0.311390646003      0.563050058682
+  C       0.002670989345      0.250450448043      0.748575654716
+  C       0.064070246532      0.311929491298      0.812261568676
+  C       0.000616472395      0.499700972363      0.000725938307
+  C       0.063754336485      0.562044295206      0.061941623943
+  C       0.001870352039      0.501183353768      0.248313924959
+  C       0.064165635290      0.559682167465      0.312681465981
+  C      -0.001833848559      0.499326650350      0.501182156760
+  C       0.063713955937      0.561240116169      0.562226431704
+  C       0.001894844902      0.500258606073      0.747374356544
+  C       0.060988926599      0.562039522519      0.813094891925
+  C      -0.001044998962      0.749281902258     -0.000262962915
+  C       0.062947833381      0.813057653264      0.064488483718
+  C       0.001316897480      0.750448844515      0.249796053488
+  C       0.064179298344      0.810989895138      0.311062372983
+  C       0.002176103104      0.749157662624      0.498329359157
+  C       0.063250554058      0.812140662403      0.561407550917
+  C      -0.000386876512      0.749750742932      0.750931931414
+  C       0.063830320433      0.811037594731      0.813603509124
+  C       0.251639293402     -0.001526290414     -0.000362322204
+  C       0.314115885148      0.062032813034      0.060681595331
+  C       0.248287369496     -0.000312323490      0.251018194448
+  C       0.313359014568      0.061730596202      0.313194805662
+  C       0.246850274501      0.002395949763      0.501607585699
+  C       0.313797162198      0.062178871453      0.563485001358
+  C       0.250313608439     -0.000916502811      0.750605047902
+  C       0.309617649940      0.064536956044      0.813782333876
+  C       0.251369539186      0.247889324640     -0.001184148080
+  C       0.313708696205      0.311703004181      0.063172160129
+  C       0.248560637780      0.250622530148      0.250963332611
+  C       0.313159454317      0.313275750361      0.311376502930
+  C       0.249738365296      0.248555653573      0.499740165629
+  C       0.313253903785      0.312439443371      0.561953405186
+  C       0.251198680769      0.250531771479      0.748673273759
+  C       0.312720251354      0.312237837680      0.812868186549
+  C       0.250796780719      0.500572332517     -0.001848877193
+  C       0.311035152106      0.563434317951      0.064551162103
+  C       0.249424495092      0.499355840668      0.251694761559
+  C       0.312595271034      0.562499288672      0.313301538416
+  C       0.251382795144      0.500116229391      0.499950566011
+  C       0.313326517060      0.563560805338      0.560207503954
+  C       0.249842760454      0.498289735851      0.751405512021
+  C       0.312831122982      0.563526232713      0.811608687769
+  C       0.249053718056      0.751649301932     -0.000843736212
+  C       0.311435049571      0.812708671413      0.064514437415
+  C       0.251711968171      0.750344868245      0.248669086091
+  C       0.313556375253      0.813371730328      0.313807331726
+  C       0.248127052441      0.748975642963      0.502675191458
+  C       0.314279690569      0.812929004531      0.561006323491
+  C       0.252910717083      0.748525676105      0.748797022799
+  C       0.313274490062      0.810079528137      0.812940326695
+  C       0.499684134738     -0.002881107759      0.001738336175
+  C       0.560278956741      0.063929692645      0.063972986678
+  C       0.500844439724     -0.001192823490      0.251919921193
+  C       0.561839452227      0.063884136097      0.311189688523
+  C       0.500385172982     -0.002558554049      0.502157051124
+  C       0.560098681238      0.061867984034      0.562820755697
+  C       0.501378945123     -0.000270726431      0.749672946742
+  C       0.564587299987      0.062866532714      0.810500664568
+  C       0.500208816476      0.249760632565     -0.000645442335
+  C       0.561802006072      0.312763402244      0.064535452457
+  C       0.499123349955      0.248147587284      0.249031017578
+  C       0.562805355178      0.316327201028      0.309694364034
+  C       0.499902167841      0.250783339282      0.500551556018
+  C       0.560506362014      0.310426952733      0.564166025434
+  C       0.499073731677      0.251328667350      0.749795001603
+  C       0.563319002764      0.311856638961      0.812957226715
+  C       0.502827977863      0.497518749546     -0.000170715579
+  C       0.558596252078      0.563185708555      0.062390958698
+  C       0.499526749802      0.499178873142      0.250284391550
+  C       0.562999695351      0.562557435085      0.312311210802
+  C       0.498896800629      0.498874381153      0.503008318562
+  C       0.563318796508      0.562717413504      0.561329522823
+  C       0.501302123801      0.500040582003      0.747424615716
+  C       0.562012400769      0.563486632884      0.812373989378
+  C       0.499656270934      0.751563612290     -0.000265995017
+  C       0.564545002754      0.812652106239      0.061142977562
+  C       0.500086467157      0.751114669152      0.251400971892
+  C       0.561949973904      0.810971473343      0.312901968469
+  C       0.499350995587      0.749503262671      0.499835049283
+  C       0.562872968303      0.812562403883      0.561818186017
+  C       0.501990362731      0.749654094243      0.748468964632
+  C       0.561665243548      0.812636337739      0.812363761490
+  C       0.750524536168      0.000142591143     -0.000874822350
+  C       0.812832315744      0.060023241420      0.062525515113
+  C       0.750402349213     -0.000320386646      0.250024196628
+  C       0.812100048570      0.060935089526      0.312321977086
+  C       0.749006201832      0.003273152923      0.499782958516
+  C       0.812160608754      0.061611909036      0.564063026547
+  C       0.751160059461      0.000607368745      0.748689388905
+  C       0.810487291678      0.062206836909      0.814782912611
+  C       0.748509831449      0.251648363009     -0.000268841055
+  C       0.813679962763      0.310282578877      0.063957474973
+  C       0.748835298192      0.250033162399      0.248824673143
+  C       0.812121257918      0.310608103066      0.311524894521
+  C       0.750929470715      0.251198059406      0.498819394264
+  C       0.811902989299      0.311099826712      0.564807983422
+  C       0.748736720704      0.251574699685      0.749538863970
+  C       0.811026428252      0.314316349370      0.811958503808
+  C       0.748767491950      0.499351513963      0.000693262755
+  C       0.811997461900      0.564412755922      0.061035299949
+  C       0.751734669694      0.500065430889      0.249861089281
+  C       0.813067058164      0.562151636803      0.311612022818
+  C       0.750157399096      0.501075907298      0.501211653302
+  C       0.812895139162      0.563496830177      0.563236642313
+  C       0.748125744669      0.501849116862      0.750026168899
+  C       0.812172617103      0.563684680852      0.811745292176
+  C       0.749271539282      0.748976188902      0.000571171706
+  C       0.812510173575      0.813744837350      0.060585958142
+  C       0.748698004300      0.751079971330      0.251282332099
+  C       0.810578168883      0.812926614920      0.313536720801
+  C       0.747946818661      0.751357680468      0.500472331729
+  C       0.811561428462      0.811768349057      0.564812037958
+  C       0.751441869058      0.750635626837      0.747383037521
+  C       0.813727321331      0.812932934986      0.811635657444
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='../../../aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='../../../pseudo',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "sc4_prim/frame_007_amp0.010",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_007_amp0.010",
+  "tier": "sc4_prim"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'sc4p007'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_007_amp0.010/scf.in

@@ -0,0 +1,166 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'sc4p007'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 128
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 336
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+      0.000000000000      7.134000000000      7.134000000000
+      7.134000000000      0.000000000000      7.134000000000
+      7.134000000000      7.134000000000      0.000000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.000982642687     -0.000185530832     -0.000679435428
+  C       0.060862458261      0.061946779413      0.062303170168
+  C      -0.001445587535      0.001421634049      0.249833069778
+  C       0.063774536776      0.063272435764      0.311050170761
+  C       0.000486706108     -0.000913814035      0.500533667376
+  C       0.062779329815      0.063594112134      0.562147113036
+  C      -0.000363283526     -0.000101723718      0.750650077107
+  C       0.064287992275      0.061791462944      0.811496783124
+  C       0.000494669786      0.249076208822      0.000043483298
+  C       0.061515235316      0.311109445661      0.064321934824
+  C      -0.000727289288      0.249705557566      0.249536803289
+  C       0.062199336282      0.311727013760      0.311939510141
+  C       0.001472771046      0.250343762699      0.497804901591
+  C       0.062673784041      0.313117805404      0.561952282775
+  C      -0.002481896600      0.249178959174      0.750501586061
+  C       0.062485259122      0.312549452895      0.811964872392
+  C       0.000871774611      0.499394106503      0.000043732767
+  C       0.060894655350      0.563430494897      0.063202841813
+  C      -0.000097329294      0.501490451826      0.250562280334
+  C       0.062607446202      0.561671305847      0.311665024066
+  C      -0.000595823943      0.499706339343      0.500628181296
+  C       0.062339627592      0.561341041407      0.563938914856
+  C      -0.000880087699      0.500061087104      0.751877627456
+  C       0.062887921765      0.562504367492      0.813122293505
+  C      -0.000702781102      0.749840570163     -0.000278061780
+  C       0.062897451437      0.812321462743      0.063432132224
+  C      -0.001139217906      0.749456889021      0.252021515058
+  C       0.062972656270      0.811137875864      0.312936140260
+  C      -0.000707144099      0.751106039926      0.499204805141
+  C       0.062948956615      0.812909681325      0.562144376609
+  C       0.000202697725      0.749621493990      0.749855954134
+  C       0.062820341273      0.811929315075      0.813481506851
+  C       0.250993711626     -0.000063032529      0.000336444318
+  C       0.311621522015      0.066043902689      0.061764536379
+  C       0.251656411600      0.000176856615      0.250007855401
+  C       0.311436083172      0.062906248960      0.312050286813
+  C       0.251130242039      0.000929461543      0.498844219194
+  C       0.315354727253      0.061127976392      0.561382333747
+  C       0.250894414039     -0.001003059512      0.749979961928
+  C       0.311817557351      0.063595581695      0.814467783884
+  C       0.249574866709      0.248269186893     -0.001397646742
+  C       0.312650402051      0.311751421526      0.061987360861
+  C       0.249067992146      0.251003138201      0.250126695713
+  C       0.312782074246      0.312411025246      0.312299934235
+  C       0.249258371065      0.249582618388      0.501614523552
+  C       0.312592880994      0.312610400141      0.562770684893
+  C       0.249335656005      0.251983868090      0.748747182943
+  C       0.312817729690      0.311898690622      0.811814252489
+  C       0.251009165539      0.499078893641      0.000813629609
+  C       0.312078880287      0.562471316044      0.061616107340
+  C       0.252330244321      0.499931961631      0.249491507270
+  C       0.312297364709      0.563446956136      0.312951156006
+  C       0.249126873296      0.499168093539      0.499264230337
+  C       0.312380227229      0.563573813544      0.561237510703
+  C       0.250577913885      0.498241989628      0.750995727426
+  C       0.314394813957      0.562433676980      0.812702928189
+  C       0.251799275979      0.747768694351      0.000884815623
+  C       0.312705659648      0.812550500232      0.061614379477
+  C       0.248084051605      0.750840086975      0.249968307633
+  C       0.313870570393      0.812983557084      0.311595862020
+  C       0.250069097443      0.748780208599      0.500976049347
+  C       0.312677328811      0.812334962466      0.562911660438
+  C       0.250334893105      0.750977969525      0.749983968412
+  C       0.310316256047      0.811995816497      0.813928664562
+  C       0.498741507953      0.000020761273      0.000775794780
+  C       0.562084121356      0.062286287889      0.062357001474
+  C       0.501659932531     -0.000262690898      0.249066507804
+  C       0.562785116892      0.061582761230      0.313827412027
+  C       0.498630753839      0.000967945561      0.501464465290
+  C       0.563241824538      0.062826083064      0.561955317343
+  C       0.498818673450      0.000844593988      0.751500143908
+  C       0.563822780799      0.059734255901      0.814437187280
+  C       0.499604747021      0.250534174883     -0.001617437931
+  C       0.561184953028      0.313589140107      0.061881715693
+  C       0.501247615958      0.247925119866      0.250791427593
+  C       0.561783990730      0.313042895555      0.313261753658
+  C       0.499589742230      0.250374953422      0.499734608039
+  C       0.563831554799      0.312452125390      0.562418652552
+  C       0.501033482836      0.253328136432      0.746992382215
+  C       0.562087027756      0.311940012809      0.811579342110
+  C       0.499738562161      0.499198995258      0.000576825508
+  C       0.561486262668      0.563128898421      0.061952195683
+  C       0.498686158317      0.501191676636      0.249984647774
+  C       0.559710830503      0.561776391794      0.314137417548
+  C       0.499691653830      0.498816323790      0.502288052228
+  C       0.563915812299      0.562471123982      0.561296650977
+  C       0.500390424292      0.498834106512      0.750502617512
+  C       0.562510915748      0.562871922207      0.814065910826
+  C       0.498449064474      0.751276840211     -0.001135005835
+  C       0.562157463278      0.811690255221      0.063250113811
+  C       0.500382001089      0.749518287461      0.249205748900
+  C       0.561825414325      0.812655394332      0.312446994852
+  C       0.498951018261      0.748578378416      0.501977934474
+  C       0.564864706418      0.813161314440      0.560377915538
+  C       0.500253917171      0.750192231662      0.750188774988
+  C       0.563431225375      0.814185384701      0.812312734987
+  C       0.750987389837     -0.001164933506     -0.000726867133
+  C       0.811656978061      0.062120141939      0.063587313613
+  C       0.748928420829      0.000681902960      0.251359147582
+  C       0.811639672078      0.064300024433      0.310887064986
+  C       0.751907446834     -0.001499679669      0.500902085988
+  C       0.811769084299      0.063294164144      0.562333888781
+  C       0.750339986590      0.001084728949      0.748644762650
+  C       0.811802542950      0.062933233635      0.813785062159
+  C       0.750287122834      0.249353583500     -0.000145190773
+  C       0.812157407121      0.314212131447      0.061305753700
+  C       0.749623122717      0.249694300151      0.249548896693
+  C       0.813721298191      0.310481889127      0.310491983305
+  C       0.749720387148      0.249393670174      0.501582188288
+  C       0.812954912234      0.313253314718      0.560619066838
+  C       0.750192494559      0.249050230871      0.750844700581
+  C       0.812340910873      0.311404604869      0.815162098590
+  C       0.748421394040      0.499884893495     -0.000253519091
+  C       0.814224901533      0.562615347860      0.061910908144
+  C       0.752098430378      0.499726676813      0.251294498929
+  C       0.813354298700      0.564156442644      0.311458775143
+  C       0.748772768494      0.500419395809      0.500886624449
+  C       0.813289381003      0.561636587924      0.563502364445
+  C       0.750492989768      0.499596239829      0.750304829111
+  C       0.811763890492      0.564149439423      0.812015573388
+  C       0.750451634655      0.749338739959      0.001327646363
+  C       0.814059426850      0.811834529241      0.059947307983
+  C       0.750187802217      0.748812376260      0.249030508601
+  C       0.810888359459      0.813208006230      0.313579737736
+  C       0.748311131393      0.750236218817      0.499898670399
+  C       0.811966782539      0.813033444300      0.562491295176
+  C       0.749660693180      0.751654090576      0.749232109486
+  C       0.814184337259      0.813192693347      0.811794956636
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_008_amp0.010/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_008_amp0.010/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='../../../aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='../../../pseudo',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_008_amp0.010/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "sc4_prim/frame_008_amp0.010",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_008_amp0.010",
+  "tier": "sc4_prim"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_008_amp0.010/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'sc4p008'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_008_amp0.010/scf.in

@@ -0,0 +1,166 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'sc4p008'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 128
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 336
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+      0.000000000000      7.134000000000      7.134000000000
+      7.134000000000      0.000000000000      7.134000000000
+      7.134000000000      7.134000000000      0.000000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.000249821780      0.000082958612      0.000359206038
+  C       0.063080354167      0.062464889279      0.064163192587
+  C       0.000927680207      0.000617781016      0.247742382350
+  C       0.061885982350      0.063371630348      0.311164561393
+  C       0.000347058250      0.001495031277      0.497334950663
+  C       0.062369553178      0.061420485608      0.563618448116
+  C      -0.000029164209     -0.000354881206      0.749458504264
+  C       0.061119193839      0.064796818884      0.813326462476
+  C       0.001352797727      0.251198347778     -0.003400285598
+  C       0.063218826165      0.312946581926      0.060471075336
+  C      -0.001783819587      0.250886136683      0.250357900432
+  C       0.062228688887      0.313000065249      0.312236767242
+  C      -0.000505444506      0.251168245333      0.499828044718
+  C       0.061956877430      0.314613331668      0.560390138702
+  C      -0.002936603645      0.252395718735      0.750181279599
+  C       0.062981088333      0.312863626616      0.811902606880
+  C       0.000437524952      0.499736758899     -0.001124904200
+  C       0.062565731054      0.562826221440      0.064679175829
+  C      -0.002527407304      0.499387757967      0.251742177646
+  C       0.061565084022      0.563478959407      0.310934327155
+  C      -0.001276267022      0.501489374355      0.499932720810
+  C       0.063727079552      0.562233013902      0.563422558798
+  C      -0.000421580417      0.500071625335      0.748497265500
+  C       0.062604874111      0.565145539010      0.809759869083
+  C       0.000367346582      0.749786062359      0.000329607120
+  C       0.064634780326      0.811802712437      0.061487607765
+  C      -0.000607347750      0.751783613142      0.248100823891
+  C       0.063136681667      0.811439831062      0.312673282961
+  C       0.000157156532      0.750502406034      0.498840851073
+  C       0.062866269867      0.813202539348      0.561892517773
+  C      -0.001353441132      0.751261840589      0.750563767659
+  C       0.062435140039      0.812297104945      0.812997158193
+  C       0.251573468979      0.000022044296     -0.002458170322
+  C       0.311719541329      0.061101280828      0.064883897002
+  C       0.252369248877     -0.001750840755      0.250075244036
+  C       0.309514194594      0.063981362808      0.312528851171
+  C       0.249706476852      0.000433111904      0.500778958000
+  C       0.314009641220      0.063451753341      0.562356614577
+  C       0.251267616468      0.000341480859      0.748573215608
+  C       0.314222706831      0.063998650527      0.812959959960
+  C       0.249521801555      0.251536876829     -0.000774643774
+  C       0.311955962295      0.311221725396      0.065038007430
+  C       0.250905002336      0.249974793795      0.249535593509
+  C       0.313803161185      0.312614207190      0.311312184161
+  C       0.247854703206      0.249293485386      0.502476910348
+  C       0.313230828339      0.312381398543      0.562608650988
+  C       0.250323194450      0.249936885035      0.748969880448
+  C       0.311448307450      0.311279704971      0.814225507816
+  C       0.248707180063      0.501414199558      0.002122517636
+  C       0.313160599110      0.563200066785      0.061625756961
+  C       0.251188469529      0.499223736981      0.250477589108
+  C       0.312855106060      0.561937761298      0.312472004885
+  C       0.249833664660      0.500261556162      0.500842883270
+  C       0.313666717819      0.561798004759      0.562652898390
+  C       0.250433373141      0.501639030072      0.748781469297
+  C       0.313552825688      0.562798969052      0.811161352457
+  C       0.251611478409      0.750003745047      0.000526372213
+  C       0.312550885163      0.813576377701      0.062459519140
+  C       0.249522878260      0.750293347168      0.251264922827
+  C       0.313583312838      0.812740540533      0.310988992859
+  C       0.251465281098      0.750135746680      0.498763385910
+  C       0.313867075317      0.812165810668      0.561826416175
+  C       0.249177448892      0.749966345623      0.749536837388
+  C       0.315246195898      0.811458722150      0.812177204386
+  C       0.501415359690     -0.001547126517      0.001575992497
+  C       0.562322745687      0.060980658104      0.065209254606
+  C       0.499401474995      0.000505859503      0.250341652118
+  C       0.562650170771      0.062664695736      0.311569195802
+  C       0.500854105590      0.001045377944      0.498947720375
+  C       0.562237286022      0.062793368797      0.563083999139
+  C       0.500552158223     -0.001477629896      0.749557860476
+  C       0.562831667403      0.058682509624      0.813001084589
+  C       0.500642249482      0.249112703680      0.000553677493
+  C       0.564159561917      0.311236323711      0.063038149071
+  C       0.500452172050      0.248913646468      0.251263235996
+  C       0.561399854342      0.315048721233      0.310876084494
+  C       0.499023938719      0.250601582080      0.499412232199
+  C       0.561572280511      0.313414121342      0.561135279118
+  C       0.498889582085      0.249013224567      0.751473448347
+  C       0.562621270100      0.313232643167      0.813732968649
+  C       0.498141646034      0.499951162797      0.001308743202
+  C       0.563965575449      0.561523132143      0.060579938488
+  C       0.500124127663      0.497317455206      0.252103129081
+  C       0.561483322355      0.561843352109      0.313923636375
+  C       0.501526950318      0.498481829977      0.498788608375
+  C       0.562403106391      0.562801693421      0.565778375208
+  C       0.500979011461      0.498950148321      0.751011467436
+  C       0.561077948305      0.561715887437      0.813754845500
+  C       0.501323834592      0.747904833996     -0.000839804001
+  C       0.563648542827      0.812033335267      0.062900917855
+  C       0.500628486079      0.750608895149      0.249830449779
+  C       0.561339725355      0.814204765637      0.310550137924
+  C       0.499904674306      0.749248607059      0.499492394541
+  C       0.562409773813      0.812514941248      0.561864433749
+  C       0.500860144435      0.749268517087      0.750187095229
+  C       0.561384366065      0.813655692125      0.811861230614
+  C       0.750463682078     -0.000670561876      0.000370873348
+  C       0.811501865336      0.064731601861      0.061307095233
+  C       0.751886311290      0.000739795369      0.248147149672
+  C       0.811940903070      0.061926878200      0.313091981851
+  C       0.750764372097      0.000064393033      0.500571908192
+  C       0.813013450398      0.059906395944      0.564030085572
+  C       0.748930495656     -0.000159451570      0.751112866812
+  C       0.812505187504      0.060929438364      0.813784164519
+  C       0.750146308018      0.247900363587     -0.000593177329
+  C       0.811176681174      0.312860932510      0.063218005367
+  C       0.748804888905      0.250658012395      0.249191634344
+  C       0.812756859791      0.312802597388      0.312416222646
+  C       0.747037118892      0.248857487262      0.500295354394
+  C       0.813016472454      0.314639981483      0.561990632930
+  C       0.748253438893      0.250849747543      0.750486574014
+  C       0.812369077378      0.310900746539      0.813212768740
+  C       0.750195272575      0.499342848615     -0.000679517881
+  C       0.810784593819      0.565496562101      0.062131726302
+  C       0.750339343556      0.498265435614      0.251193608293
+  C       0.813414319260      0.562588925534      0.310437151866
+  C       0.750738240054      0.498532334222      0.500168323129
+  C       0.811351378381      0.563420588016      0.562066935463
+  C       0.748312847665      0.500872612044      0.751385812230
+  C       0.810771734642      0.564844177395      0.812883550746
+  C       0.749122108382      0.750985568632     -0.000817054702
+  C       0.810329746936      0.813738126926      0.062805022134
+  C       0.748714701424      0.751747563166      0.249477428903
+  C       0.812960293247      0.812745288268      0.310949471418
+  C       0.748267891822      0.749491889101      0.501682950344
+  C       0.813376716497      0.812221847234      0.562430045554
+  C       0.752546182177      0.750223909238      0.747557645401
+  C       0.812412072404      0.813923713645      0.812663515488
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='../../../aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='../../../pseudo',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "sc4_prim/frame_009_amp0.010",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_009_amp0.010",
+  "tier": "sc4_prim"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'sc4p009'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_009_amp0.010/scf.in

@@ -0,0 +1,166 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'sc4p009'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 128
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 336
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+      0.000000000000      7.134000000000      7.134000000000
+      7.134000000000      0.000000000000      7.134000000000
+      7.134000000000      7.134000000000      0.000000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C       0.001196543158      0.000291288540     -0.001588003175
+  C       0.065388727274      0.061246994955      0.060617367924
+  C       0.000595807786     -0.000996597739      0.251086019094
+  C       0.062010873486      0.064523836844      0.312394889712
+  C       0.000846360680     -0.000762671930      0.499708550226
+  C       0.061280718050      0.065747175826      0.561723697983
+  C      -0.000998789711     -0.000554374181      0.750088513274
+  C       0.062068600173      0.063551228140      0.812988939362
+  C      -0.001004208012      0.251582402217     -0.001315028801
+  C       0.060401745303      0.314713668948      0.061776433862
+  C      -0.000537923384      0.252188493261      0.250185026669
+  C       0.062005286285      0.312355751030      0.313257264347
+  C       0.000742584981      0.250551768274      0.498485591921
+  C       0.064189034347      0.312118333385      0.561128618541
+  C       0.001525582565      0.250284807927      0.749333804745
+  C       0.062952090207      0.314230525018      0.811618789471
+  C       0.000516731442      0.499666103511      0.000780025237
+  C       0.063131249983      0.561110338604      0.063423527052
+  C       0.000103355630      0.498544766036      0.250884414736
+  C       0.059885335895      0.563978758133      0.315503524116
+  C      -0.000639435487      0.501825563886      0.500477057378
+  C       0.063408026126      0.563003323181      0.561602282045
+  C      -0.000227428682      0.500800557907      0.749809839576
+  C       0.062265598442      0.563999243694      0.813608410059
+  C      -0.001730414361      0.749657997008      0.000805700456
+  C       0.059739069908      0.815002409041      0.062995073741
+  C      -0.001145764427      0.750361035467      0.249541561157
+  C       0.063834752435      0.813190858798      0.312989844096
+  C       0.000225546192      0.749955226761      0.498896719750
+  C       0.063688791020      0.812032901222      0.562025614614
+  C       0.002904723232      0.750607503705      0.746316550065
+  C       0.062208031418      0.813178295681      0.812203182915
+  C       0.250620752158      0.000515263087      0.000291868319
+  C       0.311622470329      0.063565521266      0.062337655028
+  C       0.249938858110      0.000732646575      0.249909078143
+  C       0.313257946765      0.063097271464      0.310764004130
+  C       0.253600277146     -0.002034573621      0.498230256016
+  C       0.313266161052      0.061966741939      0.560564487777
+  C       0.252196488557     -0.002624781352      0.749997011613
+  C       0.310146708498      0.063387911225      0.812660576462
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+  C       0.814719207205      0.062019195323      0.561607450594
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+  C       0.808364727873      0.312783508006      0.315216790167
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+  C       0.749892581496      0.501448899044      0.250491410713
+  C       0.813207798788      0.561654801123      0.312349122136
+  C       0.750082105438      0.501547743154      0.499946963304
+  C       0.811082962369      0.561983517244      0.564391908116
+  C       0.749660382675      0.500444914999      0.751318593420
+  C       0.813044770224      0.562035221616      0.811329473514
+  C       0.748139171299      0.750198074642     -0.000536486315
+  C       0.811259253419      0.812259499620      0.063455651028
+  C       0.748309080790      0.749079460427      0.251364769195
+  C       0.810903927415      0.813295972390      0.313508678534
+  C       0.750985202489      0.752002893003      0.496769136741
+  C       0.813463498591      0.813404986977      0.560371033153
+  C       0.750889264771      0.750828466395      0.747381705666
+  C       0.811244737102      0.812810909613      0.814307969353
+
+K_POINTS automatic
+ 3 3 3 0 0 0

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/aohamiltonian/info.json

@@ -0,0 +1 @@
+{"isspinful": false, "fermi_level": 0.0}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/calc.py

@@ -0,0 +1,11 @@
+from HPRO import PW2AOkernel
+
+kernel = PW2AOkernel(
+    lcao_interface='siesta',
+    lcaodata_root='../../../aobasis',
+    hrdata_interface='qe-bgw',
+    vscdir='./VSC',
+    upfdir='../../../pseudo',
+    ecutwfn=30,
+)
+kernel.run_pw2ao_rs('./aohamiltonian')

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/meta.release.json

@@ -0,0 +1,9 @@
+{
+  "dataset": "raman_v3_308",
+  "frame_id": "sc4_prim/frame_010_amp0.010",
+  "has_aohamiltonian": true,
+  "has_ki_hamiltonian": false,
+  "has_overlap": true,
+  "source_path": "/capstor/scratch/cscs/apoliukh/diamond_new_data/data/sc4_prim/frame_010_amp0.010",
+  "tier": "sc4_prim"
+}

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/pw2bgw.in

@@ -0,0 +1,11 @@
+&input_pw2bgw
+  prefix = 'sc4p010'
+  outdir = './tmp'
+  real_or_complex = 2
+  wfng_flag = .false.
+  rhog_flag = .false.
+  vxcg_flag = .false.
+  vscg_flag = .true.
+  vscg_file = 'VSC'
+  vkbg_flag = .false.
+/

releases/diamond_hpro_deeph_v2/data/raman_v3_308/sc4_prim/frame_010_amp0.010/scf.in

@@ -0,0 +1,166 @@
+&CONTROL
+ calculation = 'scf'
+ prefix = 'sc4p010'
+ pseudo_dir = '../../../pseudo'
+ outdir = './tmp'
+ tprnfor = .true.
+ tstress = .true.
+/
+
+&SYSTEM
+ ibrav = 0
+ nat = 128
+ ntyp = 1
+ ecutwfc = 80.0
+ ecutrho = 320.0
+ nbnd = 336
+ occupations = 'fixed'
+/
+
+&ELECTRONS
+ diagonalization = 'david'
+ mixing_mode = 'plain'
+ mixing_beta = 0.7
+ conv_thr = 1e-13
+/
+
+CELL_PARAMETERS angstrom
+      0.000000000000      7.134000000000      7.134000000000
+      7.134000000000      0.000000000000      7.134000000000
+      7.134000000000      7.134000000000      0.000000000000
+
+ATOMIC_SPECIES
+  C  12.011  C-PBE-NLCC.upf
+
+ATOMIC_POSITIONS crystal
+  C      -0.001073939975     -0.000006284321     -0.000519871537
+  C       0.061511899338      0.063694489854      0.061737331513
+  C      -0.000919841109      0.000049253143      0.252489395775
+  C       0.063395114734      0.061943164362      0.312548087620
+  C      -0.000037122670      0.000570244725      0.499115149923
+  C       0.060780652196      0.062198658188      0.562210026427
+  C       0.000522146130     -0.001147891429      0.751309923961
+  C       0.060937993297      0.060356643322      0.814414240877
+  C       0.001331653156      0.251553793225     -0.002324666247
+  C       0.061764119577      0.312193114732      0.063549149288
+  C       0.000290820666      0.249534730593      0.250852056639
+  C       0.061129207692      0.312495834344      0.314771629417
+  C      -0.000427573091      0.250146194784      0.501492164117
+  C       0.062000229862      0.314012032839      0.560429199787
+  C      -0.001915227907      0.249979042550      0.748671831162
+  C       0.063368860818      0.313958120842      0.809218251396
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+  C       0.810625603576      0.312703558019      0.813987453004
+  C       0.753840063761      0.499808934550     -0.002794154735
+  C       0.812960478378      0.563712744539      0.061913922349
+  C       0.750131610021      0.499678547316      0.249558484969
+  C       0.812629514430      0.562136274656      0.313741243367
+  C       0.752992363861      0.499581219061      0.499007341367
+  C       0.811849702483      0.561800043942      0.563342042935
+  C       0.747576498624      0.503331574235      0.751126420126
+  C       0.812493636428      0.562468853900      0.812729527237
+  C       0.750543294851      0.751829383423      0.000455644039
+  C       0.810935793271      0.813078415971      0.061793483521
+  C       0.749094451555      0.748761654329      0.252143073316
+  C       0.813290182818      0.814144372572      0.310848591290
+  C       0.751302931793      0.750733930311      0.498335280828
+  C       0.812326605262      0.812414220928      0.562332632323
+  C       0.749882687921      0.751659823329      0.747818910234
+  C       0.812299545035      0.810358921938      0.812933769822
+
+K_POINTS automatic
+ 3 3 3 0 0 0